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	hartrees
Energy at 0K	-204.084453
Energy at 298.15K
HF Energy	-204.084453
Nuclear repulsion energy	109.051476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3028	3.91
2	A'	3046	2911	35.54
3	A'	2310	2208	641.84
4	A'	1498	1431	19.69
5	A'	1450	1386	2.42
6	A'	1361	1301	181.67
7	A'	1152	1101	10.89
8	A'	959	917	20.75
9	A'	704	673	7.14
10	A'	245	234	5.40
11	A"	3112	2975	19.21
12	A"	1500	1433	8.16
13	A"	1111	1062	0.79
14	A"	627	599	7.22
15	A"	62i	59i	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.054	-1.546	0.000
N2	0.701	-0.284	0.000
N3	0.000	0.720	0.000
N4	-0.558	1.692	0.000
H5	0.679	-2.346	0.000
H6	-0.678	-1.635	0.891
H7	-0.678	-1.635	-0.891

	C1	N2	N3	N4	H5	H6	H7
C1		1.4702	2.2667	3.2769	1.0842	1.0912	1.0912
N2	1.4702		1.2248	2.3432	2.0613	2.1256	2.1256
N3	2.2667	1.2248		1.1207	3.1397	2.6072	2.6072
N4	3.2769	2.3432	1.1207		4.2225	3.4457	3.4457
H5	1.0842	2.0613	3.1397	4.2225		1.7717	1.7717
H6	1.0912	2.1256	2.6072	3.4457	1.7717		1.7812
H7	1.0912	2.1256	2.6072	3.4457	1.7717	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	114.196	N2	C1	H5	106.616
N2	C1	H6	111.309	N2	C1	H7	111.309
N2	N3	N4	174.959	H5	C1	H6	109.060
H5	C1	H7	109.060	H6	C1	H7	109.407

All results from a given calculation for CH₃N₃ (methyl azide)

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.742
2	N	-0.811
3	N	1.623
4	N	-1.056
5	H	0.352
6	H	0.317
7	H	0.317

	x	y	z	Total
	-0.732	-2.031	0.000	2.159
CHELPG
AIM
ESP

	x	y	z
x	4.846	-1.335	0.000
y	-1.335	8.092	0.000
z	0.000	0.000	4.007

<r²>	73.096
(<r²>)^1/2	8.550

All results from a given calculation for CH3N3 (methyl azide)

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃N₃ (methyl azide)